ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate

C19H14O2S — CID 14770247

IUPACethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc3c4ccccc4ccc3c2s1
InChIInChI=1S/C19H14O2S/c1-2-21-19(20)17-11-13-8-9-15-14-6-4-3-5-12(14)7-10-16(15)18(13)22-17/h3-11H,2H2,1H3
InChIKeyNALWIKZWDNXMJN-UHFFFAOYSA-N
MW306.39 g/mol
LogP5.38
Rot. Bonds2

About ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate

ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate (PubChem CID 14770247) has the molecular formula C19H14O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Nameethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
PubChem CID14770247
Molecular FormulaC19H14O2S
Molecular Weight306.39 g/mol
Exact Mass306.07
IUPAC Nameethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc3c4ccccc4ccc3c2s1
InChIInChI=1S/C19H14O2S/c1-2-21-19(20)17-11-13-8-9-15-14-6-4-3-5-12(14)7-10-16(15)18(13)22-17/h3-11H,2H2,1H3
InChIKeyNALWIKZWDNXMJN-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.39
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-bromo-1-benzothiophene-2-carboxylate
CID 71695295
ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 51063894
ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
ethyl chrysene-1-carboxylate
CID 86251232
ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate
CID 101190643
ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate
CID 142574206
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate
CID 158313823
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764
ethyl 1-hydroxyphenanthrene-3-carboxylate
CID 101488924
ethyl acetate;phenanthrene
CID 160726264
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471

Frequently Asked Questions

What is the IUPAC name of ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate?
The IUPAC name of ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate (CID 14770247) is ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate.
What is the SMILES notation for ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate?
The canonical SMILES for ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate is CCOC(=O)c1cc2ccc3c4ccccc4ccc3c2s1.
What is the InChIKey of ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate?
The InChIKey is NALWIKZWDNXMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O2S/c1-2-21-19(20)17-11-13-8-9-15-14-6-4-3-5-12(14)7-10-16(15)18(13)22-17/h3-11H,2H2,1H3.
What are the key properties of ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate?
ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate has a molecular weight of 306.39 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 14770247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).